Analysis of Chemical Reaction Process after Pentaerythritol ...
2020年11月11日 · In this paper, ReaxFF force field combined with molecular dynamics method was used to study the ignition, deflagration, and detonation of pentaerythritol tetranitrate (PETN) induced by hot spots. The hot spot is 5.6% of the total volume.
Structures of the PETN molecular and supercell. The ball and stick ...
In this paper, ReaxFF force field combined with molecular dynamics method was used to study the ignition, deflagration, and detonation of pentaerythritol tetranitrate (PETN) induced by hot...
Photochemistry of the α-Al2O3-PETN Interface - PMC
Taking into account that the electronic structure of an organic molecular crystal is nearly fully defined by the electronic structure of constituting molecules, we constructed simplified model supercells, which consist of an individual PETN molecule positioned at the (0001) α-Al 2 O 3 surface (Figure 1).
Photochemistry of the α-Al2O3-PETN Interface - MDPI
2016年2月29日 · Taking into account that the electronic structure of an organic molecular crystal is nearly fully defined by the electronic structure of constituting molecules, we constructed simplified model supercells, which consist of an individual PETN molecule positioned at the (0001) α-Al 2 O 3 surface .
The structure of (a) the PETN molecule; (b) the PETN
The model is parameterized to specific heats of explosion, Q, and Arrhenius kinetics for the onset of chemical reactions that are obtained from gas-phase Born-Oppenheimer molecular dynamics ...
Molecular Theory of Detonation Initiation: Insight from First
2016年2月19日 · Introduction. While detonation phenomena [1, 2, 3, 4, 5, 6] were first observed a long time ago, a consistent microscale theory of detonation initiation does not yet exist [7, 8].
Molecular dynamics research on effect of doping defects on
2019年8月30日 · To investigate the effect of doping defects on properties of pentaerythritol tetranitrate (PETN), the “perfect” and doping defective crystal models of PETN containing pentaerythritol (PE), pentaerythritol mononitrate (PEMonoN), pentaerythritol dinitrate (PEDiN), and pentaerythritol trinitrate (PETRIN) were established, respectively.
Schematics of the model supercells representing a PETN molecule ...
The configuration of the PETN molecule corresponds to its relaxed position at the interface between (0001) α-Al 2 O 3 and (a) (110) and (b) (101) PETN crystal surfaces.
Pentaerythritol Tetranitrate - an overview | ScienceDirect Topics
Pentaerythritol tetranitrate (PETN) is the main component in many commercial and military explosives. PETN is attractive for terrorist use, as it is one of the most powerful explosives available and is sensitive enough for blasting caps and detonation cords, but very stable and relatively safe to use (Meyer et al., 2002).
A new constitutive model for tetragonal crystals | Meccanica
2023年1月6日 · It involves three independent plastic anisotropy parameters that can be expressed analytically in terms of the uniaxial yield stresses along four crystallographic directions. Illustration of the capabilities of this model is done for a pentaerythritol tetranitrate (PETN) crystal.